checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 90mz09
Bond precision: C-C = 0.0084 A Wavelength=0.71069
Cell: a=8.640(1) b=9.940(3) c=14.473(5)
alpha=72.98(5) beta=80.27(2) gamma=73.73(3)
Temperature: 293 K
Calculated Reported
Volume 1135.8(6) 1135.8(5)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula 3(C12 H4 N4), 2(C6 H9 S3) ?
Sum formula C48 H30 N12 S6 C48 H30 N12 S6
Mr 967.26 967.20
Dx,g cm-3 1.414 1.414
Z 1 1
Mu (mm-1) 0.352 0.352
F000 498.0 498.0
F000' 498.87
h,k,lmax 10,11,17 10,11,17
Nref 4018 2385
Tmin,Tmax 0.932,0.932
Tmin' 0.932
Correction method= Not given
Data completeness= 0.594 Theta(max)= 25.020
R(reflections)= 0.0593( 2385) wR2(reflections)= 0.2185( 2385)
S = 1.504 Npar= 298

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _diffrn_reflns_theta_full 25.02 From the CIF: _reflns_number_total 2385 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4018 Completeness (_total/calc) 59.36% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.59 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.59 PLAT940_ALERT_3_A F**2 Refinement with I .GT. n * Sigma(I) only .. ?
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. unk CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 8.00 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8 PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C7 - C8 ... 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C8 - C9 ... 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C16 - C17 ... 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C16 - C18 ... 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C19 - C20 ... 1.42 Ang. PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ?
Alert level G PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.13 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
4 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 13/08/2009; check.def file version of 12/08/2009
Datablock 90mz09 - ellipsoid plot

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